GENERAL INFO

Title: 000012467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -283.007485343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7924 -0.0001 -0.0001 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0065 -90.0749 -97.3920 -0.0005 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -283.007485341 Eh
Zero-point correction 0.057921 Eh
Thermal correction to Energy 0.068421 Eh
Thermal correction to Enthalpy 0.069366 Eh
Thermal correction to Gibbs Free Energy 0.017354 Eh
Sum of electronic and zero-point Energies -282.949564 Eh
Sum of electronic and thermal Energies -282.939064 Eh
Sum of electronic and thermal Enthalpies -282.938120 Eh
Sum of electronic and thermal Free Energies -282.990131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 -0.0001 0.0001 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5358 -90.0749 -97.3920 0.0002 0.0006 -0.0002

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